LEADER 03231nam 22006255 450 001 9910431353103321 005 20251204111544.0 010 $a3-030-60492-6 024 7 $a10.1007/978-3-030-60492-9 035 $a(CKB)4100000011631362 035 $a(DE-He213)978-3-030-60492-9 035 $a(MiAaPQ)EBC6419859 035 $a(PPN)252515412 035 $a(MiAaPQ)EBC29087196 035 $a(EXLCZ)994100000011631362 100 $a20201202d2020 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aAccurate Structure Determination of Free Molecules /$fby Jean Demaison, Natalja Vogt 205 $a1st ed. 2020. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2020. 215 $a1 online resource (XVIII, 277 p. 42 illus., 24 illus. in color.) 225 1 $aLecture Notes in Chemistry,$x2192-6603 ;$v105 311 08$a3-030-60491-8 327 $aIntroduction -- Computational methods -- Diatomic molecules -- Rotation of the polyatomic molecule -- The vibrations of polyatomic molecule -- Equilibrium structures from spectroscopy -- Molecular structures from gas-phase electron diffraction -- Models of chemical bonding and "empirical" methods -- Least-squares method -- Databases with information on molecular structure. 330 $aThis book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure ? it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine ? to a great degree of accuracy ? the relevant molecular structure. 410 0$aLecture Notes in Chemistry,$x2192-6603 ;$v105 606 $aSpectrum analysis 606 $aAtomic structure  606 $aMolecular structure 606 $aCrystallography 606 $aSpectroscopy 606 $aAtomic and Molecular Structure and Properties 606 $aCrystallography and Scattering Methods 615 0$aSpectrum analysis. 615 0$aAtomic structure . 615 0$aMolecular structure. 615 0$aCrystallography. 615 14$aSpectroscopy. 615 24$aAtomic and Molecular Structure and Properties. 615 24$aCrystallography and Scattering Methods. 676 $a541.22 676 $a541.22 700 $aDemaison$b J$g(Jean),$0907366 702 $aVogt$b N$g(Natalja), 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910431353103321 996 $aAccurate structure determination of free molecules$92545058 997 $aUNINA